Møller–plesset Perturbation Theory (mp2) - Catalysis

Relevant Publications

Assessing the domain-based local pair natural orbital (DLPNO) approximation for non-covalent interactions in sizable supramolecular complexes.

Issue Release: 2024

Changing aromatic properties through stacking: the face-to-face dimer of Ni(II) bis(pentafluorophenyl)norcorrole.

Issue Release: 2024

Bond length alternation of π-conjugated polymers predicted by the Fermi-Löwdin orbital self-interaction correction method.

Issue Release: 2024

Interaction of N , O and H Molecules with Superalkalis.

Issue Release: 2024

Reaching High Accuracy for Energetic Properties at Second-Order Perturbation Cost by Merging Self-Consistency and Spin-Opposite Scaling.

Issue Release: 2024

High-Performance Multi-GPU Analytic RI-MP2 Energy Gradients.

Issue Release: 2024

Oxidation pathways and kinetics of the 1,1,2,3-tetrafluoropropene (CFCF-CHF) reaction with Cl-atoms and subsequent aerial degradation of its product radicals in the presence of NO.

Issue Release: 2024

Improving second-order Møller-Plesset perturbation theory for noncovalent interactions with the machine learning-corrected ab initio dispersion potential.

Issue Release: 2024

Simulation of Linear and Cyclic Alkanes with Second-Order Møller-Plesset Perturbation Theory through Adaptive Force Matching.

Issue Release: 2024

To Pair or not to Pair? Machine-Learned Explicitly-Correlated Electronic Structure for NaCl in Water.

Issue Release: 2024

Simulation of Vibrational Circular Dichroism Spectra Using Second-Order Møller-Plesset Perturbation Theory and Configuration Interaction Doubles.

Issue Release: 2024

Translational eigenstates of He@C60 from four-dimensional ab initio potential energy surfaces interpolated using Gaussian process regression.

Issue Release: 2024

Multilevel quantum mechanical calculations show the role of promoter molecules in the dehydration of methanol to dimethyl ether in H-ZSM-5.

Issue Release: 2024

Benchmarking the accuracy of the separable resolution of the identity approach for correlated methods in the numeric atom-centered orbitals framework.

Issue Release: 2024

Cluster-in-Cluster Approach for Computing MP2-Level Vibrational Infrared Spectra of Large Molecular Clusters.

Issue Release: 2024

Intermolecular interactions in clusters of ethylammonium nitrate and 1-amino-1,2,3-triazole.

Issue Release: 2023

Improved Description of Intra- and Intermolecular Interactions through Dispersion-Corrected Second-Order Møller-Plesset Perturbation Theory.

Issue Release: 2023

Can Spin-Component Scaled MP2 Achieve kJ/mol Accuracy for Cohesive Energies of Molecular Crystals?

Issue Release: 2023

Toward Pair Atomic Density Fitting for Correlation Energies with Benchmark Accuracy.

Issue Release: 2023

Importance of Dispersion in the Molecular Geometries of Mn(III) Spin-Crossover Complexes.

Issue Release: 2023

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